45 Open source projects that are alternatives of or similar to SSAGES

Using supervised machine learning to build collective variables for accelerated sampling

Fast uncertainty quantification for scientific machine learning (SciML) and differential equations

Weighted Ensemble simulation framework in Python

A Python library and command line interface for automated free energy calculations

custom LAMMPS fix used for Brownian Dynamics Simulation (Overdamped Langevin)

A framework for developing multi-scale arrays for use in scientific machine learning (SciML) simulations

Tool to build force field input files for molecular simulation.

LAMMPS interface for phonon calculations using phonopy

Backend for DiffEqOnline, a webapp for scientific machine learning (SciML)

Robust, Fast, and Parallel Global Sensitivity Analysis (GSA) in Julia

VSCODE extension for language support of LAMMPS scripts

HMM implementation featuring Deal.II (FE) and LAMMPS (MD)

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

The source of the votca-csg and xtp packages

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

🦜 DISCOTRESS 🦜 is a software package to simulate and analyse the dynamics on arbitrary Markov chains

HOOMD-blue example scripts.

Multi-language suite for high-performance solvers of differential equations and scientific machine learning (SciML) components

IDRLnet, a Python toolbox for modeling and solving problems through Physics-Informed Neural Network (PINN) systematically.

The SciML Scientific Machine Learning Software Organization Website

Wrappers for the SciPy differential equation solvers for the SciML Scientific Machine Learning organization

Fast Poisson Random Numbers in pure Julia for scientific machine learning (SciML)

A common interface for quadrature and numerical integration for the SciML scientific machine learning organization

Public repository for the proposal “Physics-Informed Machine Learning Simulator for Wildfire Propagation” - MLJC University of Turin - ProjectX2020 Competition (UofT AI)

A collection of functionality around rooted trees to generate order conditions for Runge-Kutta methods in Julia for differential equations and scientific machine learning (SciML)

Benchmarks for scientific machine learning (SciML) software and differential equation solvers

A Differentiable Reacting Flow Simulation Package in PyTorch

A library of noise processes for stochastic systems like stochastic differential equations (SDEs) and other systems that are present in scientific machine learning (SciML)

GPU-acceleration routines for DifferentialEquations.jl and the broader SciML scientific machine learning ecosystem

Utility functions for exponential integrators for the SciML scientific machine learning ecosystem

Latent Differential Equations models in Julia.

A library for building differential equations arising from physical problems for physics-informed and scientific machine learning (SciML)

A component of the DiffEq ecosystem for enabling sensitivity analysis for scientific machine learning (SciML). Optimize-then-discretize, discretize-then-optimize, and more for ODEs, SDEs, DDEs, DAEs, etc.

Lightweight and easy generation of quasi-Monte Carlo sequences with a ton of different methods on one API for easy parameter exploration in scientific machine learning (SciML)

Designs for new Base array interface primitives, used widely through scientific machine learning (SciML) and other organizations

This package contains a macro for converting expressions to use muladd calls and fused-multiply-add (FMA) operations for high-performance in the SciML scientific machine learning ecosystem

Automatic optimization and parallelization for Scientific Machine Learning (SciML)

Benchmarking, testing, and development tools for differential equations and scientific machine learning (SciML)

Helicopter Scientific Machine Learning (SciML) Challenge Problem

Boundary value problem (BVP) solvers for scientific machine learning (SciML)

Universal modeling and simulation of fluid dynamics upon machine learning

A library of useful callbacks for hybrid scientific machine learning (SciML) with augmented differential equation solvers

Julia interface to Sundials, including a nonlinear solver (KINSOL), ODE's (CVODE and ARKODE), and DAE's (IDA) in a SciML scientific machine learning enabled manner

CellMLToolkit.jl is a Julia library that connects CellML models to the Scientific Julia ecosystem.

Solving differential equations in R using DifferentialEquations.jl and the SciML Scientific Machine Learning ecosystem